Hello all, I have reached a sufficient level of convergence in the rdf profiles. But the pressure value is way too high. Keeping these converged potentials fixed, if I start the pressure correction at this step and continue further, I see that the rdfs are a lot affected even by this linear scheme of update and the achieved convergence is lost. Does this mean that I need to begin the iteration procedure from scratch, only this time I include pressure correction in the iteration process from the very beginning? If I were to do so, what would be a good pattern of pressure correction.? If I have three rdfs, should the pressure correction be invoked every fourth step , i.e., <0 0 0 1> ?
Any suggestion is much appreciated,. Many thanks. -Pallavi Banerjee -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
